Crinasiatine
PubChem CID: 442851
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| Compound Synonyms | Crinasiatine, 97682-69-4, 9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one, C10584, AC1L9DIK, CHEBI:3916, DTXSID50331977, Q27106244 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCC(CC4CCCCC4)CC3CC12 |
| Deep Smiles | Occcccc6))CCCOccO6)cccc6)cccccc6[nH]c%10=O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C2CC3OCC(CC4CCCCC4)OC3CC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H17NO4 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2c2cc3c(cc12)OC(Cc1ccccc1)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFYYJHYSDXQMAE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1363636363636363 |
| Logs | -4.472 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.64 |
| Synonyms | crinasiatine, crinasiatine (phenanthridone) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, c[nH]c |
| Compound Name | Crinasiatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.508310348148149 |
| Inchi | InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) |
| Smiles | C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all